In the present study, the thermal conductivity (TC) and heat transport properties of nitrogen doped
graphene (N-graphene) were investigated as a function of temperature (107–400 K) and N-doped con-
centration (0.0–7.0%) using equilibrium molecular dynamics simulation based on Green–Kubo method.
According to the results, a drastic decline in TC of graphene observed at very low N-doped
concentration
(0.5 and 1.0%). Substitution of just 1.0% of carbon atoms with nitrogens causes a 77.2, 65.4, 59.2,
and 53.7% reduction in TC at 107, 200, 300, and 400 K, respectively. The values of TC of N-graphene
at different tem- peratures approach to each other as N-doped concentration increases. The results
also indicate that TC of N-graphene is much less sensitive to temperature compared with pristine
graphene and the sensitiv- ity decreases as N-doped concentration increases. The phonon–phonon
scattering relaxation times and the phonon mean free path of phonons were also calculated. The
contribution of high frequency opti- cal phonons for pristine graphene and N-graphene with 7.0%
N-doped concentration is 0–2% and 4–8%, respectively. These ﬁndings imply that it is potentially
feasible to control heat transfer on the nanoscale
when designing N-graphene based thermal devices.